[(3aR,4R,6R,6aR)-4-(6-Amino-8-Azidopurin-9-Yl)-1',3',5'-Trinitrospiro[3a,4,6,6a-Tetrahydrofuro[3,4-d][1,3]Dioxole-2,6'-Cyclohexa-1,3-Diene]-6-Yl]Methyl Phosphono Phosphate
[CAS 120218-68-0]

Identification

• Name: [(3aR,4R,6R,6aR)-4-(6-Amino-8-Azidopurin-9-Yl)-1',3',5'-Trinitrospiro[3a,4,6,6a-Tetrahydrofuro[3,4-d][1,3]Dioxole-2,6'-Cyclohexa-1,3-Diene]-6-Yl]Methyl Phosphono Phosphate
• Synonyms: [(3Ar,4R,6R,6Ar)-4-(6-Amino-8-Azido-Purin-9-Yl)-1',3',5'-Trinitro-Spiro[3A,4,6,6A-Tetrahydrofuro[3,4-D][1,3]Dioxole-2,6'-Cyclohexa-1,3-Diene]-6-Yl]Methyl Phosphono Phosphate; [(3Ar,4R,6R,6Ar)-4-(6-Amino-8-Azido-9-Purinyl)-1',3',5'-Trinitro-6-Spiro[3A,4,6,6A-Tetrahydrofuro[3,4-D][1,3]Dioxole-2,6'-Cyclohexa-1,3-Diene]Yl]Methyl Phosphono Phosphate; 2'(3')-O-(2,4,6-Trinitrophenyl)-8-Azidoadenosine 5'-Diphosphate
• Molecular Formula: C₁₆H₁₄N₁₁O₁₆P₂
• Molecular Weight: 678.30
• CAS Registry Number: 120218-68-0
• SMILES: [N+](=NC1=NC5=C([N]1[C@@H]2O[C@@H]([C@H]3OC4(O[C@@H]23)C(=CC(=CC4[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O)CO[P](O[P](=O)(O)O)([O-])=O)N=CN=C5N)=[N-]
• InChI: 1S/C16H15N11O16P2/c17-12-9-13(20-4-19-12)24(15(21-9)22-23-18)14-11-10(6(40-14)3-39-45(37,38)43-44(34,35)36)41-16(42-11)7(26(30)31)1-5(25(28)29)2-8(16)27(32)33/h1-2,4,6-7,10-11,14H,3H2,(H,37,38)(H2,17,19,20)(H2,34,35,36)/p-1/t6-,7?,10-,11-,14-,16?/m1/s1
• InChIKey: ZSPCDKXXIQXEKT-QYOSTPAGSA-M